REMARK Name = BDB023355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.431 0.452 -1.069 0.00 0.00 -0.265 OA ATOM 2 C LIG 1 -0.024 -0.285 -0.185 0.00 0.00 +0.298 C ATOM 3 N LIG 1 -0.885 -0.886 0.741 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -0.558 -1.421 1.534 0.00 0.00 +0.177 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.374 -0.586 0.058 0.00 0.00 +0.192 A ATOM 6 O LIG 1 2.311 0.152 -0.619 0.00 0.00 -0.447 OA ATOM 7 C LIG 1 3.542 -0.290 -0.244 0.00 0.00 +0.171 A ATOM 8 C LIG 1 3.420 -1.322 0.674 0.00 0.00 +0.024 A ATOM 9 C LIG 1 4.590 -1.917 1.171 0.00 0.00 +0.012 A ATOM 10 C LIG 1 5.834 -1.437 0.723 0.00 0.00 +0.007 A ATOM 11 C LIG 1 5.952 -0.379 -0.200 0.00 0.00 -0.005 A ATOM 12 C LIG 1 4.767 0.194 -0.697 0.00 0.00 +0.169 A ATOM 13 F LIG 1 4.822 1.191 -1.592 0.00 0.00 -0.201 F ATOM 14 C LIG 1 2.024 -1.508 0.865 0.00 0.00 +0.063 A BRANCH 11 15 ATOM 15 C LIG 1 7.308 0.097 -0.669 0.00 0.00 +0.022 C ATOM 16 C LIG 1 7.712 1.540 -0.469 0.00 0.00 +0.009 C ATOM 17 C LIG 1 8.379 0.465 0.334 0.00 0.00 +0.009 C ENDBRANCH 11 15 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 S LIG 1 -2.531 -1.001 0.529 0.00 0.00 +0.075 S ATOM 19 O LIG 1 -2.736 -1.522 -0.803 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -2.990 -1.717 1.702 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.162 0.656 0.666 0.00 0.00 +0.116 A ATOM 22 C LIG 1 -4.408 0.995 0.103 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -4.838 2.332 0.216 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -4.070 3.293 0.876 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -2.856 2.935 1.450 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -2.402 1.620 1.351 0.00 0.00 +0.029 A BRANCH 22 27 ATOM 27 C LIG 1 -5.306 0.035 -0.554 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -5.455 0.031 -1.949 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -6.321 -0.869 -2.573 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.054 -1.775 -1.808 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.921 -1.781 -0.422 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.054 -0.881 0.202 0.00 0.00 +0.008 A ENDBRANCH 22 27 ENDBRANCH 18 21 ENDBRANCH 3 18 TORSDOF 5